[4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C24H30FNO4S — CID 46110922

IUPAC[4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCC(CC)C(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1
InChIInChI=1S/C24H30FNO4S/c1-3-5-6-19(4-2)24(27)26(21-11-12-21)17-18-7-13-22(14-8-18)30-31(28,29)23-15-9-20(25)10-16-23/h7-10,13-16,19,21H,3-6,11-12,17H2,1-2H3
InChIKeyOJCZDPRUDRHZRL-UHFFFAOYSA-N
MW447.57 g/mol
LogP5.30
Rot. Bonds11

About [4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 46110922) has the molecular formula C24H30FNO4S and a molecular weight of 447.57 g/mol. Its IUPAC name is [4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID46110922
Molecular FormulaC24H30FNO4S
Molecular Weight447.57 g/mol
Exact Mass447.19
IUPAC Name[4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCC(CC)C(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1
InChIInChI=1S/C24H30FNO4S/c1-3-5-6-19(4-2)24(27)26(21-11-12-21)17-18-7-13-22(14-8-18)30-31(28,29)23-15-9-20(25)10-16-23/h7-10,13-16,19,21H,3-6,11-12,17H2,1-2H3
InChIKeyOJCZDPRUDRHZRL-UHFFFAOYSA-N
XLogP5.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110892
[4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93019397
[4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93019384
[4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955416
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111196
[4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110924
[3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601772
[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3571158
[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4985494
(2S)-2-amino-N-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide
CID 79024748
[4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952767

Frequently Asked Questions

What is the IUPAC name of [4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 46110922) is [4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCCCC(CC)C(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1.
What is the InChIKey of [4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is OJCZDPRUDRHZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO4S/c1-3-5-6-19(4-2)24(27)26(21-11-12-21)17-18-7-13-22(14-8-18)30-31(28,29)23-15-9-20(25)10-16-23/h7-10,13-16,19,21H,3-6,11-12,17H2,1-2H3.
What are the key properties of [4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 447.57 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 46110922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).